CID 138991330

1-[3,5-diethyl-4-(hydroxymethyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC1=CC(=CC(=C1CO)CC)C(=O)C
InChI
InChI=1S/C13H18O2/c1-4-10-6-12(9(3)15)7-11(5-2)13(10)8-14/h6-7,14H,4-5,8H2,1-3H3
InChIKey
XXUQWHBWEPJIQI-UHFFFAOYSA-N
Compound name
1-[3,5-diethyl-4-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 146.1
[M+Na]+ 229.11990 154.2
[M-H]- 205.12340 148.8
[M+NH4]+ 224.16450 165.2
[M+K]+ 245.09384 151.5
[M+H-H2O]+ 189.12794 140.7
[M+HCOO]- 251.12888 167.5
[M+CH3COO]- 265.14453 188.3
[M+Na-2H]- 227.10535 148.5
[M]+ 206.13013 148.3
[M]- 206.13123 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.